種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C22H24ClN3O4/c1-22(2)13-26(7-8-29-22)20(27)15-10-17-19(18(11-15)28-3)30-21(25-17)24-12-14-5-4-6-16(23)9-14/h4-6,9-11H,7-8,12-13H2,1-3H3,(H,24,25) |
InChIKey | InChI | 1.03 | UZHJACGATLINFM-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(cc2nc(NCc3cccc(Cl)c3)oc12)C(=O)N4CCOC(C)(C)C4 |
SMILES | CACTVS | 3.385 | COc1cc(cc2nc(NCc3cccc(Cl)c3)oc12)C(=O)N4CCOC(C)(C)C4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1(CN(CCO1)C(=O)c2cc3c(c(c2)OC)oc(n3)NCc4cccc(c4)Cl)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1(CN(CCO1)C(=O)c2cc3c(c(c2)OC)oc(n3)NCc4cccc(c4)Cl)C |